| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3526249
Max Phase: Preclinical
Molecular Formula: C21H21N5O
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccncc2)ccc1OC
Standard InChI: InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
Standard InChI Key: CZCHMGRCEXJPTP-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 367 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 8163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dihydrofolate reductase 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 359.43 | Molecular Weight (Monoisotopic): 359.1746 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.13 | CX LogP: 3.33 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.46 |
References
| 1. Zhou W, Viswanathan K, Hill D, Anderson AC, Wright DL.. (2012) Acetylenic linkers in lead compounds: a study of the stability of the propargyl-linked antifolates., 40 (10): [PMID:22815313] [10.1124/dmd.112.046870] |
| 2. (2014) Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase, |
Source
Source(2):